Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams
Andre P. Frade, Patrick McCabe, Richard Ian Cooper · CrystEngComm · 2020
The value of a hydrogen bond network prediction model was improved using a tool to increase prediction trust. Its accuracy could be improved up to 73% or 89% with the compromise that only 34% and 8% of the test examples could be predicted.